Computing inelastic neutron scattering spectra from molecular dynamics trajectories

Harrelson, Thomas F.; Dettmann, Makena; Scherer, Christoph; Andrienko, Denis; Moulé, Adam J.; Faller, Roland

doi:10.1038/s41598-021-86771-5

Computing inelastic neutron scattering spectra from molecular dynamics trajectories

Journal Article · Mon Apr 12 00:00:00 EDT 2021 · Scientific Reports

DOI:https://doi.org/10.1038/s41598-021-86771-5· OSTI ID:1776398

Harrelson, Thomas F.; Dettmann, Makena; Scherer, Christoph; Andrienko, Denis; Moulé, Adam J.; Faller, Roland

Abstract

Inelastic neutron scattering (INS) provides a weighted density of phonon modes. Currently, INS spectra can only be interpreted for perfectly crystalline materials because of high computational cost for electronic simulations. INS has the potential to provide detailed morphological information if sufficiently large volumes and appropriate structural variety are simulated. Here, we propose a method that allows direct comparison between INS data with molecular dynamics simulations, a simulation method that is frequently used to simulate semicrystalline/amorphous materials. We illustrate the technique by analyzing spectra of a well-studied conjugated polymer, poly(3-hexylthiophene-2,5-diyl) (P3HT) and conclude that our technique provides improved volume and structural variety, but that the classical force field requires improvement before the morphology can be accurately interpreted.

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Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0010419

OSTI ID:: 1776398

Alternate ID(s):: OSTI ID: 1797743

Journal Information:: Scientific Reports, Journal Name: Scientific Reports Journal Issue: 1 Vol. 11; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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